Exploring the anticancer potential of Hewittia malabarica through phytochemical analysis and molecular docking study by Shiji Thozhukkad Moosaripparambil, Kannan Vadakkadath Meethal

Subjects: Get full text

Triterpenoids from Chios Mastiha Resin Against MASLD—A Molecular Docking Survey by Nataša Milošević, Maja Milanović, Milica Medić Stojanoska, Varomyalin Tipmanee, Ilias Smyrnioudis, George V. Dedoussis, Nataša Milić

Subjects: Get full text

Inhibitors of Human Dihydrofolate Reductase: A Computational Design and Docking Studies Using Glide by Lingala Yamini, Manga Vijjulatha

“…These newly designed ligands such as 14 -21 ,23 and 28 have shown good docking scores and predicted activities when compared to already existing ligands MTX and its analogues.…”
Get full text

Research on an Aerial Docking Strategy for Meta-UAVs Using Aerodynamic Data Surrogate Models by Kangwen Sun, Yixiang Gao, Zhiyao Wang, Haoquan Liang, Chenxuan Zhao, Xinzhe Ji

Subjects: Get full text

DockCADD: A streamlined in silico pipeline for the identification of potent ribosomal S6 Kinase 2 (RSK2) inhibitors by El Mehdi Karim, Meriem Khedraoui, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

Subjects: Get full text

In silico data mining of large-scale databases for the virtual screening of human interleukin-2 inhibitors by Halim Sobia Ahsan, Zaheer-Ul-Haq, Khan Ajmal, Al-Rawahi Ahmed, Al-Harrasi Ahmed

Subjects: Get full text

Structural Analysis of Recombinant Human Preproinsulins by Structure Prediction, Molecular Dynamics, and Protein-Protein Docking by Sung Hun Jung, Chang-Kyu Kim, Gunhee Lee, Jonghwan Yoon, Minho Lee

Subjects: Get full text

Antiangiogenic potential of Elaeagnus umbellata extracts and molecular docking study by targeting VEGFR-2 pathway by Nazir Nausheen, Waqar Arbaz, Zaib Khan Amir, Ali Khan Ayaz, Aziz Tariq, Alasmari Abdullah F.

Subjects: Get full text

Synthesis, Characterization, Molecular Docking, and In Silico ADME Study for Some New Different Derivatives for Succiniohydrazide by Asmaa A. Maryoosh, Oday H. R. Al-Jeilawi

Subjects: Get full text

Effect of Acetyl tributyl citrate on bone metabolism based on network toxicology and molecular docking technology by Xuan Lin, Kun Lin, Yue Lai, Qingping Peng, Miao Xu, Yiting Xu, Jialin Yang, Huan Liu, Jianlin Shen

Subjects: Get full text

In Vitro Antibacterial and Antioxidant Activities and Molecular Docking Analysis of Phytochemicals from Cadia purpurea Roots by Tsegu Kiros, Rajalakshmanan Eswaramoorthy, Yadessa Melaku, Aman Dekebo

Get full text

Mechanism of Cordyceps Cicadae in Treating Diabetic Nephropathy Based on Network Pharmacology and Molecular Docking Analysis by Yi Qian, Xin Sun, Xin Wang, Xin Yang, Mengyao Fan, Jiao Zhong, Zejun Pei, Junping Guo

“…To systematically study the mechanism of cordyceps cicadae in the treatment of diabetic nephropathy (DN) with the method of network pharmacology and molecular docking analysis, so as to provide theoretical basis for the development of new drugs for the treatment of DN. …”
Get full text

Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations by Izabella Rodrigues Fonseca da Silva, Luís Felipe Guerreiro Martins, Julliane Yoneda

Subjects: Get full text

Exploration of analgesic and anthelmintic activities of Artocarpus chaplasha ROXB. leaves supported by in silico molecular docking by S M Sohag, Sharmin Nur Toma, Md. Niaj Morshed, Md. Al Imran Imon, Md. Monirul Islam, Md. Ibnul Piash, Naznin Shahria, Imran Mahmud

“…ADMET properties and molecular docking analysis were performed using the identified compounds and analgesic targets COX-1 and COX-2 and the anthelmintic target tubulin-colchicine. …”
Get full text

Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors by Zaher Nashwa Hafez, Mostafa Mohammed Ismail, Altaher Abdullah Yousef

Subjects: Get full text

Exploring the Mechanism of Antioxidant Action of Bitter Almond Based on Network Pharmacology and Molecular Docking Techniques by Xuehua Feng, Jingya Niu, Zurong Song, Ali Tao, Rumin Zong, Wenqing Pei, Panpan Gong

“…Finally, SailVina software was used to molecularly dock the major active ingredients and target proteins and visualize them using PyMOL software. …”
Get full text

Fluconazole-Like Compounds as Potential Antifungal Agents: QSAR, Molecular Docking, and Molecular Dynamics Simulation by Farnaz Salehi, Leila Emami, Zahra Rezaei, Soghra Khabnadideh, Behnaz Tajik, Razieh Sabet

“…The molecular docking studies revealed an interesting binding profile with very high receptor affinity to the CYP51 active site. …”
Get full text

Collaborative Transport Strategy for Dual AGVs in Smart Ports: Enhancing Docking Accuracy in No-Load Formations by Qiang Zhang, Wenfeng Li, Long Guo, Xiaohang Qi

“…The results show it significantly enhances the dual AGVs’ motion safety and docking accuracy, providing new insights for smart port development.…”
Get full text

Piperazine sulfonamides as DPP-IV inhibitors: Synthesis, induced-fit docking and in vitro biological evaluation by Khalaf Reema Abu, Alwarafi Ebtisam, Sabbah Dima

Subjects: Get full text

Investigation of Interactions between Thrombin and Ten Phenolic Compounds by Affinity Capillary Electrophoresis and Molecular Docking by Qiao-Qiao Li, Yu-Xiu Yang, Jing-Wen Qv, Guang Hu, Yuan-Jia Hu, Zhi-Ning Xia, Feng-Qing Yang

“…In this study, affinity capillary electrophoresis (ACE) and in silico molecular docking methods were developed to study the interaction between thrombin and ten phenolic compounds (p-hydroxybenzoic acid, protocatechuic acid, vanillic acid, gallic acid, catechin, epicatechin, dihydroquercetin, naringenin, apigenin, and baicalein). …”
Get full text